N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C21H21FN2O3 — CID 98511802

IUPACN-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CC1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H21FN2O3/c22-15-5-1-12(2-6-15)10-23(16-7-8-16)17(25)11-24-20(26)18-13-3-4-14(9-13)19(18)21(24)27/h1-6,13-14,16,18-19H,7-11H2/t13-,14-,18-,19-/m0/s1
InChIKeyWJZMVVFEUOEOTO-LSOMNZGLSA-N
MW368.41 g/mol
LogP2.12
Rot. Bonds5

About N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 98511802) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID98511802
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC NameN-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CC1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H21FN2O3/c22-15-5-1-12(2-6-15)10-23(16-7-8-16)17(25)11-24-20(26)18-13-3-4-14(9-13)19(18)21(24)27/h1-6,13-14,16,18-19H,7-11H2/t13-,14-,18-,19-/m0/s1
InChIKeyWJZMVVFEUOEOTO-LSOMNZGLSA-N
XLogP2.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98886415
N-cyclopropyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 78813598
N-cyclopropyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 42953421
4-[(4-fluorophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233989
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18164964
2-(3-amino-1,2,4-triazol-1-yl)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]acetamide
CID 61140518
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18200595
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18164909
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702
N-cyclopropyl-2,2-difluoro-N-[(4-fluorophenyl)methyl]acetamide
CID 103603514
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46606002
N-cyclohexyl-2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 7568278

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 98511802) is N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C1[C@@H]2[C@@H](C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CC1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is WJZMVVFEUOEOTO-LSOMNZGLSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-15-5-1-12(2-6-15)10-23(16-7-8-16)17(25)11-24-20(26)18-13-3-4-14(9-13)19(18)21(24)27/h1-6,13-14,16,18-19H,7-11H2/t13-,14-,18-,19-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 368.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 98511802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).